GENERAL INFO
| Title: | Cyfluthrin_beta_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455559 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.721088 |
| Cl2 | C15 | 1.722643 |
| F3 | C23 | 1.334744 |
| O4 | C14 | 1.343236 |
| O4 | C16 | 1.426642 |
| O5 | C14 | 1.203972 |
| O6 | C21 | 1.356883 |
| O6 | C24 | 1.371981 |
| N7 | C18 | 1.147917 |
| C8 | C11 | 1.509289 |
| C8 | C10 | 1.518682 |
| C8 | C12 | 1.509750 |
| C8 | C9 | 1.501025 |
| C9 | C10 | 1.516801 |
| C9 | C13 | 1.467648 |
| C9 | H30 | 1.084039 |
| C10 | C14 | 1.472225 |
| C10 | H31 | 1.084063 |
| C11 | H33 | 1.087224 |
| C11 | H34 | 1.091793 |
| C11 | H32 | 1.091118 |
| C12 | H36 | 1.091478 |
| C12 | H35 | 1.089031 |
| C12 | H37 | 1.091130 |
| C13 | C15 | 1.326873 |
| C13 | H38 | 1.083398 |
| C16 | H39 | 1.094526 |
| C16 | C18 | 1.463428 |
| C16 | C17 | 1.507931 |
| C17 | C20 | 1.389965 |
| C17 | C19 | 1.387531 |
| C19 | H40 | 1.082775 |
| C19 | C21 | 1.386306 |
| C20 | H41 | 1.082898 |
| C20 | C22 | 1.384900 |
| C21 | C23 | 1.388346 |
| C22 | H42 | 1.082251 |
| C22 | C23 | 1.379129 |
| C24 | C26 | 1.389438 |
| C24 | C25 | 1.387079 |
| C25 | H43 | 1.082960 |
| C25 | C27 | 1.386985 |
| C26 | H44 | 1.083120 |
| C26 | C28 | 1.387504 |
| C27 | H45 | 1.082371 |
| C27 | C29 | 1.387963 |
| C28 | C29 | 1.388258 |
| C28 | H46 | 1.082394 |
| C29 | H47 | 1.081912 |
Solvation input
| CPCM Dielectric | -0.03165095Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.93891633 | Eh |
| Nuclear Repulsion | 2938.00055059 | Eh |
| Electronic Energy | -5087.93946692 | Eh |
| One Electron Energy | -8788.84167686 | Eh |
| Two Electron Energy | 3700.90220994 | Eh |
| Potential Energy | -4293.41347558 | Eh |
| Kinetic Energy | 2143.47455925 | Eh |
| Virial Ratio | 2.00301583 | |
| Dispersion correction | -0.025194256 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.15073 | -9.00554 | -0.85481 |
| y | -15.55385 | 15.21541 | -0.33844 |
| z | 9.87754 | -8.64008 | 1.23746 |
| μ [Debye] | 3.91846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93891633 | Eh |
| Final Single Point Energy | -2149.96411058 | |
| CPCM Dielectric | -0.03165095 | Eh |
| Nuclear Repulsion | 2938.00055059 | Eh |
| Dispersion correction | -0.025194256 | Eh |
Report data
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